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DFT investigation of half-metallic ferromagnetic rare earth based spinels mgHo_(2)Z_(4)(Z=S,Se)

Journal of Rare Earths 2024年第1期42卷 121-128,I0005页

作者： maiza Zanib mumtaz manzoor n.A.noor m.Waqas Iqbal mazia Asghar H.H.Hegazy A.Laref Department of physics Riphah International UniversityLahore CampusPakistan Research Centre for Advanced materials Science King Khalid UniversityP.O.Box 9004AbhaSaudi Arabia Department of physics Faculty of ScienceKing Khalid UniversityP.O.Box 9004AbhaSaudi Arabia Department of physics and Astronomy College of ScienceKing Saud UniversityRiyadh11451Saudi Arabia

Half-metallic ferromagnetism,mechanical as well as thermoelectric properties for rare earth-based spinels mgHo_(2)Z_(4)(Z=S,Se)were investigated using density functional theory(DFT).Structural optimization was done with perdew-Burke-Ehrenzorf(pBE)sol-generalized gradient approximation(GGA)to calculate the lattice constant of both spinels comparable to experimental *** addition,Born stability criteria and negative formation energy show that our studied spinels are also structurally and dynamically stable in the cubic *** ferromagnetic(Fm)state stability,we also calculated the energy differences among Fm,antiferromagnetic(AFm),and non-magnetic(nm)***,Curie temperatures of ferromagnetic phases were also *** used Trans-Blaha improved BeckeJohnson(TB-mBJ)potential functional for electronics as well as magnetic characteristics,which lead to the consistent explanation of half-metallic ferromagnetism,representing the whole band-occupancy in material with exact detail of density of states(DOS).The stable Fm state was examined in spinels due to the exchange splitting of Ho cation consisting of p-d hybridizations compatible with the result achieved for electronics band structure and ***,spin magnetic moment was explained in terms of anion,cation,and sharing charge on studied *** addition,the calculated thermoelectric properties clearly show that operation range of these systems may be utilized by future experimental works for identifying the potential applications of these systems.

关键词： Ho-based spinels DFT simulations mechanical parameters Electronic properties Hm ferromagnetism Figure of merit

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Background removal from global auroral images:Data-driven dayglow modeling

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Earth and planetary physics 2024年第1期8卷 247-257页

作者： A.Ohma m.madelaire K.m.Laundal J.p.Reistad S.m.Hatch S.Gasparini S.J.Walker Birkeland Centre for Space Science Department of Physics and TechnologyUniversity of BergenBergenNorway

Global images of auroras obtained by cameras on spacecraft are a key tool for studying the near-Earth ***,the cameras are sensitive not only to auroral emissions produced by precipitating particles,but also to dayglow emissions produced by photoelectrons induced by *** emissions and scattered sunlight can contribute to the background *** fully utilize such images in space science,background contamination must be removed to isolate the auroral *** we outline a data-driven approach to modeling the background intensity in multiple images by formulating linear inverse problems based on B-splines and spherical *** approach is robust,flexible,and iteratively deselects outliers,such as auroral *** final model is smooth across the terminator and accounts for slow temporal variations and large-scale asymmetries in the *** demonstrate the model by using the three far ultraviolet cameras on the Imager for magnetopause-to-Aurora Global Exploration(ImAGE)*** method can be applied to historical missions and is relevant for upcoming missions,such as the Solar wind magnetosphere Ionosphere Link Explorer(SmILE)mission.

关键词： aurora dayglow modeling global auroral images far ultraviolet images dayglow removal

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Temporally preserving Latent Variable models:Offline and Online Training for Reconstruction and Interpretation of Fault Data for Gearbox Condition monitoring

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Journal of Dynamics, monitoring and Diagnostics 2024年第2期3卷 156-177页

作者： Ryan Balshaw p.Stephan Heyns Daniel n.Wilke Stephan Schmidt Center for Asset Integrity management Department of Mechanical and Aeronautical EngineeringUniversity of PretoriaPretoriaSouth Africa

Latent variable models can effectively determine the condition of essential rotating machinery without needing labeled *** models analyze vibration data via an unsupervised learning *** preservation is necessary to obtain an informative latent manifold for the fault diagnosis *** a temporalpreserving context,two approaches exist to develop a condition-monitoring methodology:offline and *** latent variable models,the available training modes are not *** many traditional methods use offline training,online training can dynamically adjust the latent manifold,possibly leading to better fault signature extraction from the vibration *** study explores online training using temporal-preserving latent variable *** online training,there are two main methods:one focuses on reconstructing data and the other on interpreting the data *** are considered to evaluate how they diagnose faults over *** two experimental datasets,the study confirms that models from both training modes can detect changes in machinery health and identify faults even under varying ***,the complementarity of offline and online models is emphasized,reassuring their versatility in fault *** the implications of the training approach and the available model formulations is crucial for further research in latent variable modelbased fault diagnostics.

关键词： Condition monitoring unsupervised learning latent variable models temporal preservation training approaches

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A facile strategy for tuning the density of surface-grafted biomolecules for melt extrusion-based additive manufacturing applications

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Bio-Design and manufacturing 2024年第3期7卷 277-291页

作者： I.A.O.Beeren G.Dos Santos p.J.Dijkstra C.mota J.Bauer H.Ferreira Rui L.Reis n.neves S.Camarero-Espinosa m.B.Baker L.moroni Department of Complex Tissue Regeneration MERLN Institute for Technology-Inspired Regenerative MedicineMaastricht University6229 ER MaastrichtThe Netherlands 3B’s Research Group I3Bs–Research Institute on BiomaterialsBiodegradables and BiomimeticsHeadquarters of the European Institute of Excellence on Tissue Engineering and Regenerative MedicineUniversity of MinhoAveParkZona Industrial da Gandra4805-017 BarcoGuimarãesPortugal ICVS/3B’s-pT Government Associate Laboratory 4806-909 Braga/GuimarãesPortugal pOLYmAT University of the Basque Country UPV/EHU20018 Donostia/San SebastiánSpain IKERBASQUE Basque Foundation for Science48009 BilbaoSpain

melt extrusion-based additive manufacturing(mE-Am)is a promising technique to fabricate porous scaffolds for tissue engi-neering ***,most synthetic semicrystalline polymers do not possess the intrinsic biological activity required to control cell *** of biomolecules on polymeric surfaces of Am scaffolds enhances the bioactivity of a construct;however,there are limited strategies available to control the surface ***,we report a strategy to tune the surface density of bioactive groups by blending a low molecular weight poly(ε-caprolactone)5k(pCL5k)containing orthogonally reactive azide groups with an unfunctionalized high molecular weight pCL75k at different *** porous three-dimensional(3D)scaf-folds were then fabricated using a high weight percentage(75 wt.%)of the low molecular weight pCL *** a proof-of-concept test,we prepared films of three different mass ratios of low and high molecular weight polymers with a thermopress and reacted with an alkynated fluorescent model compound on the surface,yielding a density of 201-561 pmol/cm^(2).Subsequently,a bone morphogenetic protein 2(Bmp-2)-derived peptide was grafted onto the films comprising different blend compositions,and the effect of peptide surface density on the osteogenic differentiation of human mesenchymal stromal cells(hmSCs)was *** two weeks of culturing in a basic medium,cells expressed higher levels of Bmp receptor II(BmpRII)on films with the conjugated *** addition,we found that alkaline phosphatase activity was only significantly enhanced on films contain-ing the highest peptide density(i.e.,561 pmol/cm^(2)),indicating the importance of the surface *** together,these results emphasize that the density of surface peptides on cell differentiation must be considered at the cell-material ***,we have presented a viable strategy for mE-Am community that desires to tune the bulk and surface functionality via blending of(m

关键词： Additive manufacturing Blending Surface functionalization Surface density Click chemistry Human

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nickel-based cerium zirconate inorganic complex structures for CO_(2)valorisation via dry reforming of methane

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Journal of Environmental Sciences 2024年第6期140卷 12-23页

作者： Juan Luis martín-Espejo Loukia-pantzechroula merkouri Jesús Gándara-Loe José Antonio Odriozola Tomas Ramirez Reina Laura pastor-pérez Department of Inorganic Chemistry and material Sciences Institute of Seville University of Seville-CSICSeville 41092Spain Department of Chemical and process Engineering University of SurreyGuildford GU27XHUnited Kingdom

The increasing anthropogenic emissions of greenhouse gases(GHG)is encouraging extensive research in CO_(2)*** reforming of methane(DRm)depicts a viable strategy to convert both CO_(2)and CH4into syngas,a worthwhile chemical *** the different active phases for DRm,the use of nickel as catalyst is economically favourable,but typically deactivates due to sintering and carbon *** stabilisation of ni at different loadings in cerium zirconate inorganic complex structures is investigated in this work as strategy to develop robust ni-based DRm *** and TpR-H2analyses confirmed the existence of different phases according to the ni loading in these ***,superficial ni is observed as well as the existence of a CeniO_(3)perovskite *** catalytic activity was tested,proving that 10 wt.%ni loading is the optimum which maximises *** catalyst was also tested in long-term stability experiments at 600and 800℃in order to study the potential deactivation issues at two different *** 600℃,carbon formation is the main cause of catalytic deactivation,whereas a robust stability is shown at 800℃,observing no sintering of the active phase evidencing the success of this strategy rendering a new family of economically appealing CO_(2)and biogas mixtures upgrading catalysts.

关键词： CO_(2)conversion Dry reforming of methane nickel catalysts pyrochlore Cerium zirconate

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Impacts of pI3K/protein kinase B pathway activation in reactive astrocytes: from detrimental effects to protective functions

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neural Regeneration Research 2025年第4期20卷 1031-1041页

作者： Ramón pérez-núñez maría Fernanda González Ana maría Avalos Lisette Leyton Cellular Communication Laboratory Programa de Biología Celular y MolecularCenter for Studies on ExerciseMetabolism and Cancer(CEMC)Instituto de Ciencias Biomédicas(ICBM)Facultad de MedicinaUniversidad de ChileSantiagoChile Advanced Center for Chronic Diseases(ACCDiS) Faculty of Chemical and Pharmaceutical Sciences&Faculty of MedicineUniversidad de ChileSantiagoChile Instituto de Ciencias Biomédicas Facultad de Ciencias de la SaludUniversidad Autónoma de ChileSantiagoChile

Astrocytes are the most abundant type of glial cell in the central nervous *** injury and inflammation,astrocytes become reactive and undergo morphological and functional *** on their phenotypic classification as A1 or A2,reactive astrocytes contribute to both neurotoxic and neuroprotective responses,***,this binary classification does not fully capture the diversity of astrocyte responses observed across different diseases and *** analysis has revealed that reactive astrocytes have a complex landscape of gene expression profiles,which emphasizes the heterogeneous nature of their *** actively participate in regulating central nervous system inflammation by interacting with microglia and other cell types,releasing cytokines,and influencing the immune *** phosphoinositide 3-kinase(pI3K)/protein kinase B(AKT)signaling pathway is a central player in astrocyte reactivity and impacts various aspects of astrocyte behavior,as evidenced by in silico,in vitro,and in vivo *** astrocytes,inflammatory cues trigger a cascade of molecular events,where nuclear factor-κB serves as a central mediator of the pro-inflammatory ***,we review the heterogeneity of reactive astrocytes and the molecular mechanisms underlying their *** highlight the involvement of various signaling pathways that regulate astrocyte reactivity,including the pI3K/AKT/mammalian target of rapamycin(mTOR),αvβ3 integrin/pI3K/AKT/connexin 43,and notch/pI3K/AKT *** targeting the inactivation of the pI3K/AKT cellular signaling pathway to control reactive astrocytes and prevent central nervous system damage,evidence suggests that activating this pathway could also yield beneficial *** dual function of the pI3K/AKT pathway underscores its complexity in astrocyte reactivity and brain function *** review emphasizes the importance of employing astrocyte-exclusive models to underst

关键词： inflammation integrins neuroprotective neurotoxic phosphatidylinositol 3-kinase reactive astrocytes signal transduction Thy-1(CD90)

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Wildfire severity alters soil microbial exoenzyme production and fungal abundances in the southern Appalachian mountains

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pedosphere 2024年第5期34卷 865-878页

作者： megan L.SCHILL Richard BAIRD Shawn p.BROWn Allison m.VEACH Department of Integrative Biology University of Texas at San Antonio Biochemistry Molecular Biology Entomology and Plant Pathology Department Mississippi State University Department of Biological Sciences The University of Memphis

Climate change has increased drought frequency and duration that are exacerbated by increased temperatures globally. This effect has, and will continue,to increase fire occurrence across many regions of north America. In the southern Appalachian mountains, wildfires with high burn severity occurred in 2016due to increased drought and human activity. To investigate the effects of burn severity on soil physicochemical properties, microbial extracellular enzyme production, and microbial abundances in a temperate region, surface soils (0–15 cm) were collected from two sites (the Great Smoky mountains national park in Tennessee and the nantahala national Forest in north Carolina, USA) spanning lightly, moderately, and severely burned areas, accompanied by adjacent unburned locations that act as controls. The soil samples were collected at three time points between 2017 and 2019 (i.e., 0.5, 1, and 2.5 years post-fire)among burn severity plots. Total hydrolytic enzyme production varied over time, with severe burn plots having significantly lower enzyme production at 2.5years post-fire. Individual enzymes varied among burn severities and across time post-fire. Light burn plots showed greater carbon-specific (β-glucosidase and β-xylosidase) and phosphorus-specific (acid phosphatase) enzyme activities at 0.5 years post-fire, but this effect was transient. At 2.5 years post-fire, theβ-xylosidase and acid phosphatase activities were lower in severe or moderate burn plots relative to the controls. In contrast, the activity of nitrogen-specific enzyme leucyl aminopeptidase was the lowest in severe burn plots at 0.5 years post-fire, but was the lowest in light burn plots at 2.5 years post-fire. The fungi:bacteria ratio declined with burn severity, indicating that fungi are sensitive or less resilient to high burn severity during recovery. These results suggest that wildfires alter trajectories for soil microbial structure and function within a 2.5-year timeframe, which potentially

关键词： 16S carbon ITS nitrogen phosphorous

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Improving the radiological diagnosis of hepatic artery thrombosis after liver transplantation: Current approaches and future challenges

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World Journal of Transplantation 2024年第1期14卷 1-8页

作者： Cristian Lindner Raúl Riquelme Rodrigo San martín Frank Quezada Jorge Valenzuela Juan p maureira martín Einersen Department of Radiology Faculty of MedicineUniversity of ConcepciónConcepción 4030000Chile Department of Radiology Hospital Clínico Regional Guillermo Grant BenaventeConcepción 4030000Chile Department of Statistics Catholic University of MauleTalca 3460000Chile neurovascular Unit Department of RadiologyHospital Clínico Regional Guillermo Grant BenaventeConcepción 4030000Chile

Hepatic artery thrombosis(HAT)is a devastating vascular complication following liver transplantation,requiring prompt diagnosis and rapid revascularization treatment to prevent graft *** present,imaging modalities such as ultrasound,computed tomography,and magnetic resonance play crucial roles in diagnosing *** imaging techniques have improved sensitivity and specificity for HAT diagnosis,they have limitations that hinder the timely diagnosis of this *** this sense,the emergence of artificial intelligence(AI)presents a transformative opportunity to address these diagnostic *** development of machine learning algorithms and deep neural networks has demonstrated the potential to enhance the precision diagnosis of liver transplant complications,enabling quicker and more accurate detection of *** article examines the current landscape of imaging diagnostic techniques for HAT and explores the emerging role of AI in addressing future challenges in the diagnosis of HAT after liver transplant.

关键词： Liver transplantation postoperative complications Hepatic artery Thrombosis Radiology Artificial intelligence

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Investigating Stability properties for Transition metal Carbonate precursors Using Universal Cluster Expansion Technique(UnCLE)as Cathodes for Li-Ion Batteries

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材料科学与工程（中英文A版） 2024年第1期14卷 26-33页

作者： mogahabo Tebogo morukuladi n.L.Lethole m.C.masedi n.n.ngoepe p.E.ngoepe materials modelling Centre University of LimpopoPrivate Bag x1106Sovenga 0727South Africa Department of physics University of Fort HareAlice 5700South Africa

The universal cluster expansion technique was used in this study to determine the binary phase diagrams for the transition metal carbonate precursors mCO3(m:mn,ni,Co).The use of mixed cathode materials in lithium-ion batteries such as nmC(ni,mn and Co)formulations,is a strategic approach to optimize performance,enhance safety and address cost and environmental considerations in the rapidly evolving field of energy *** study focuses on the cost issue related to lithium ion batteries by investigating the manganese rich nmC since manganese is more abundant and *** doped mnCO3 with nickel and doped mnCO3 with cobalt then ran cluster expansion calculations to generate binary *** binary phase diagrams generated indicated that doping mnCO3 with nickel favours the mn-rich side,while doping mnCO3 with cobalt favours 50%mn-rich and 50%*** further extracted the most stable structures from both binary diagrams and determined their electronic,mechanical and vibrational stabilities using DFT(density functional theory)calculations within the LDA(local gradient approximation)with Hubbard parameter(U).The electronic properties revealed that both materials are semiconductors due to their narrow energy band gap obtained while the mechanical properties showed that structures are mechanically stable since their necessary conditions for trigonal and triclinic systems were satisfied.

关键词： Binary phase diagrams mechanical properties electronic conductivity phonon dispersion curves.

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Entropy optimization on Casson nanofluid flow with radiation and Arrhenius activation energy over different geometries:A numerical and statistical approach

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propulsion and power Research 2024年第3期13卷 375-393页

作者： m.priya p.Bala Anki Reddy Department of mathematics S.A.S.Vellore Institute of TechnologyVellore 632014India

This study employs numerical and statistical approaches to investigate the entropy optimization of steady Casson nanofluidflow over three different geometries subject to boundary conditions induced by *** linear regression is employed to statistically *** present model incorporates several novel elements,such as Arrhenius activation energy,Brownian motion,the Cattaneo-Christov dualflux,thermophoresis,thermal radiation,and so ***,a comparison is presented between newtonian and *** applying the proper similarity transformations,ordinary differential equations(ODEs)are ob-tained by converting foundational partial differential equations(pDEs).The Runge-Kutta fourth-order method is utilised to solve the obtained ODEs along with the shooting *** out-comes are visually depicted via tables and *** velocity drops with increasing Grashof number,and the magneticfield becomes progressively more forceful as the suction parameter *** temperature gets reduced with the increase of the suction parameter,solute Grashof number increases with the magneticfield,thermophoresis,and radiation *** entropy is observed to rise with the increase of the effective parameters(magneticfield,Brinkmann num-ber and radiation).The mAD(mean absolute deviation),mSE(mean squared error),and RmSE(root mean square error)values are approaching zero,indicating that the derived outcomes are highly accurate.A lower mApE(mean absolute percentage error)suggests that the model has a higher level of ***,the outcomes of the present model are more precise and *** study has various potential applications such as power plant heat exchangers,material processing industries,and solar thermal energy systems.

关键词： Cassonfluid Arrhenius activation energy Entropy generation Thermophoresis multiple linear regression

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